Ab initio and DFT study of La3+ hydration

摘要

An ab initio study of the molecular geometry and stability of La(H2O)3(n)(+) (n = 8-9) clusters at the restricted Hartree-Fock and second-order Moller-Plesset levels is reported. The results obtained indicate that in aqueous solutions, the La3+ ion is primarily 9-coordinate. The most popular DFT functionals were tested to calculated the dimensions of the La(H2(O))(9)(3+) aqua ion. (c) 2007 Wiley Periodicals, Inc.